GENERAL INFO

Title: 000269907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -798.871833585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0027 -4.3249 1.8279 5.1046

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0286 -96.3446 -90.9058 7.5477 5.3258 -0.1615

JOB |

Energies

Energy Value Units
SCF Done: -798.871801221 Eh
Zero-point correction 0.239887 Eh
Thermal correction to Energy 0.254277 Eh
Thermal correction to Enthalpy 0.255221 Eh
Thermal correction to Gibbs Free Energy 0.197658 Eh
Sum of electronic and zero-point Energies -798.631914 Eh
Sum of electronic and thermal Energies -798.617524 Eh
Sum of electronic and thermal Enthalpies -798.616580 Eh
Sum of electronic and thermal Free Energies -798.674143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9508 -4.6413 0.8467 5.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6555 -96.2474 -90.7941 5.8403 6.1866 -1.1999

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